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	hartrees
Energy at 0K	-83.074807
Energy at 298.15K	-83.081591
HF Energy	-83.074807
Nuclear repulsion energy	40.328265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3364	3308	0.50	112.97	0.00	0.00
2	A₁	2425	2385	60.69	113.48	0.03	0.05
3	A₁	1325	1303	93.54	16.51	0.27	0.43
4	A₁	1147	1128	77.19	5.69	0.65	0.79
5	A₁	664	653	7.05	1.67	0.29	0.45
6	A₂	273	268	0.00	0.00	0.75	0.86
7	E	3479	3421	22.23	60.18	0.75	0.86
7	E	3479	3421	22.23	60.18	0.75	0.86
8	E	2492	2451	209.15	51.63	0.75	0.86
8	E	2492	2451	209.15	51.63	0.75	0.86
9	E	1663	1635	28.34	10.20	0.75	0.86
9	E	1663	1635	28.34	10.20	0.75	0.86
10	E	1156	1137	0.77	18.62	0.75	0.86
10	E	1156	1137	0.77	18.62	0.75	0.86
11	E	1047	1029	39.90	11.73	0.75	0.86
11	E	1047	1029	39.90	11.73	0.75	0.86
12	E	630	619	4.08	0.58	0.75	0.86
12	E	630	619	4.08	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.931
N2	0.000	0.000	0.726
H3	0.000	-1.180	-1.243
H4	-1.022	0.590	-1.243
H5	1.022	0.590	-1.243
H6	0.000	0.957	1.101
H7	-0.829	-0.479	1.101
H8	0.829	-0.479	1.101

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6573	1.2207	1.2207	1.2207	2.2461	2.2461	2.2461
N2	1.6573		2.2957	2.2957	2.2957	1.0279	1.0279	1.0279
H3	1.2207	2.2957		2.0441	2.0441	3.1720	2.5831	2.5831
H4	1.2207	2.2957	2.0441		2.0441	2.5831	2.5831	3.1720
H5	1.2207	2.2957	2.0441	2.0441		2.5831	3.1720	2.5831
H6	2.2461	1.0279	3.1720	2.5831	2.5831		1.6579	1.6579
H7	2.2461	1.0279	2.5831	2.5831	3.1720	1.6579		1.6579
H8	2.2461	1.0279	2.5831	3.1720	2.5831	1.6579	1.6579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.374	B1	N2	H7	111.374
B1	N2	H8	111.374	N2	B1	H3	104.800
N2	B1	H4	104.800	N2	B1	H5	104.800
H3	B1	H4	113.711	H3	B1	H5	113.711
H4	B1	H5	113.711	H6	N2	H7	107.504
H6	N2	H8	107.504	H7	N2	H8	107.504

All results from a given calculation for BH₃NH₃ (borane ammonia)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	B	-0.161
2	N	-0.759
3	H	-0.060
4	H	-0.060
5	H	-0.060
6	H	0.366
7	H	0.366
8	H	0.366

<r²>	33.070
(<r²>)^1/2	5.751

All results from a given calculation for BH3NH3 (borane ammonia)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for BH₃NH₃ (borane ammonia)